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Author Mueser, M. H. ♦ Berne, B. J.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ METHANE ♦ PHASE TRANSFORMATIONS ♦ FEYNMAN PATH INTEGRAL ♦ MONTE CARLO METHOD ♦ PROPAGATOR ♦ ROTORS ♦ SIMULATION ♦ DENSITY MATRIX ♦ FLUCTUATIONS ♦ TRANSITION TEMPERATURE ♦ SPIN ♦ TOPS
Abstract A new quantum propagator for asymmetric tops, exact for free tops, is applied to path-integral Monte Carlo simulations of quantum rotors. The algorithm does not suffer from the sign problem if the full density matrix is considered or if the identity representation for the density matrix is chosen. The method is applied to simulation of crystalline CH{sub 4}, where the influence of quantum fluctuations in the lowering of the transition temperature from a plastic phase to an orientational ordered state is investigated. The possibility of an inverse hysteresis occurring at that transition is predicted and related to spin-statistical exchange effects. {copyright} {ital 1996 The American Physical Society.}
ISSN 00319007
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-09-01
Publisher Place United States
Journal Physical Review Letters
Volume Number 77
Issue Number 13


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